Molecule

ID:38974

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₂N₂O₆
Molecular Mass
516.58488
Exact Mass
516.22603675
Charge
0
InChI
InChI=1S/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)16-19-12-14-20(15-13-19)17-31-28(35)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m1/s1
InChIKey
LGZKNNBERXWTJP-AREMUKBSSA-N
Canonic Smiles
O=C(NCc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)CNC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9899168
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.8003442
LogD (pH = 7.4)
2.154684
Log P
5.3195095
Molar Refractivity
142.5425
Polarizability
56.53458
Polar Surface Area
113.96
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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